[1-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperidin-2-yl]methylurea

C16H26N6O2 — CID 120929984

IUPAC[1-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperidin-2-yl]methylurea
SMILESCn1cc([C@H]2CNC[C@@H]2C(=O)N2CCCCC2CNC(N)=O)cn1
InChIInChI=1S/C16H26N6O2/c1-21-10-11(6-20-21)13-8-18-9-14(13)15(23)22-5-3-2-4-12(22)7-19-16(17)24/h6,10,12-14,18H,2-5,7-9H2,1H3,(H3,17,19,24)/t12?,13-,14+/m1/s1
InChIKeyXKJURJJSEHCZDL-IUZLNWEFSA-N
MW334.42 g/mol
LogP-0.23
Rot. Bonds4

About [1-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperidin-2-yl]methylurea

[1-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperidin-2-yl]methylurea (PubChem CID 120929984) has the molecular formula C16H26N6O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is [1-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperidin-2-yl]methylurea.

Molecular Properties

Compound Name[1-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperidin-2-yl]methylurea
PubChem CID120929984
Molecular FormulaC16H26N6O2
Molecular Weight334.42 g/mol
Exact Mass334.21
IUPAC Name[1-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperidin-2-yl]methylurea
SMILESCn1cc([C@H]2CNC[C@@H]2C(=O)N2CCCCC2CNC(N)=O)cn1
InChIInChI=1S/C16H26N6O2/c1-21-10-11(6-20-21)13-8-18-9-14(13)15(23)22-5-3-2-4-12(22)7-19-16(17)24/h6,10,12-14,18H,2-5,7-9H2,1H3,(H3,17,19,24)/t12?,13-,14+/m1/s1
InChIKeyXKJURJJSEHCZDL-IUZLNWEFSA-N
XLogP-0.23
TPSA105.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 5-0.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2-ethylpyrrolidin-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride
CID 120927191
[2-(cyclohexylmethyl)pyrrolidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone
CID 120928740
(2-methylazepan-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone
CID 120932631
(2-cyclohexylpyrrolidin-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride
CID 120924033
[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
CID 120916885
(3R,4S)-N-[(2-methylcyclohexyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120927889
[1-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperidin-2-yl]-morpholin-4-ylmethanone;hydrochloride
CID 120930846
(3R,4S)-N-[2-(2-ethylpiperidin-1-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;dihydrochloride
CID 120941897
[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride
CID 120926114
[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(2-phenylpyrrolidin-1-yl)methanone;hydrochloride
CID 120920591
(3R,4S)-N-(cyclopropylmethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120920996
[2-(2-chlorophenyl)pyrrolidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride
CID 120924017

Frequently Asked Questions

What is the IUPAC name of [1-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperidin-2-yl]methylurea?
The IUPAC name of [1-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperidin-2-yl]methylurea (CID 120929984) is [1-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperidin-2-yl]methylurea.
What is the SMILES notation for [1-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperidin-2-yl]methylurea?
The canonical SMILES for [1-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperidin-2-yl]methylurea is Cn1cc([C@H]2CNC[C@@H]2C(=O)N2CCCCC2CNC(N)=O)cn1.
What is the InChIKey of [1-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperidin-2-yl]methylurea?
The InChIKey is XKJURJJSEHCZDL-IUZLNWEFSA-N. The full InChI is InChI=1S/C16H26N6O2/c1-21-10-11(6-20-21)13-8-18-9-14(13)15(23)22-5-3-2-4-12(22)7-19-16(17)24/h6,10,12-14,18H,2-5,7-9H2,1H3,(H3,17,19,24)/t12?,13-,14+/m1/s1.
What are the key properties of [1-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperidin-2-yl]methylurea?
[1-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperidin-2-yl]methylurea has a molecular weight of 334.42 g/mol, XLogP of -0.23, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperidin-2-yl]methylurea is sourced from PubChem (CID 120929984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).