N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-chloro-1-methylpyrazole-5-carboxamide

C13H18ClN5O — CID 843652

IUPACN-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-chloro-1-methylpyrazole-5-carboxamide
SMILESCn1ncc(Cl)c1C(=O)NCc1cc(C(C)(C)C)n[nH]1
InChIInChI=1S/C13H18ClN5O/c1-13(2,3)10-5-8(17-18-10)6-15-12(20)11-9(14)7-16-19(11)4/h5,7H,6H2,1-4H3,(H,15,20)(H,17,18)
InChIKeyBOXYKLDRRDLVPD-UHFFFAOYSA-N
MW295.77 g/mol
LogP2.02
Rot. Bonds3

About N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-chloro-1-methylpyrazole-5-carboxamide

N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-chloro-1-methylpyrazole-5-carboxamide (PubChem CID 843652) has the molecular formula C13H18ClN5O and a molecular weight of 295.77 g/mol. Its IUPAC name is N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-chloro-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-chloro-1-methylpyrazole-5-carboxamide
PubChem CID843652
Molecular FormulaC13H18ClN5O
Molecular Weight295.77 g/mol
Exact Mass295.12
IUPAC NameN-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-chloro-1-methylpyrazole-5-carboxamide
SMILESCn1ncc(Cl)c1C(=O)NCc1cc(C(C)(C)C)n[nH]1
InChIInChI=1S/C13H18ClN5O/c1-13(2,3)10-5-8(17-18-10)6-15-12(20)11-9(14)7-16-19(11)4/h5,7H,6H2,1-4H3,(H,15,20)(H,17,18)
InChIKeyBOXYKLDRRDLVPD-UHFFFAOYSA-N
XLogP2.02
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-5-cyclopropyl-1H-pyrazole-3-carboxamide
CID 19591021
[2-(5-chloro-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]-(1H-pyrazol-5-yl)methanone
CID 72143442
5-ethyl-4-methyl-N-[2-(5-methylpyrazol-1-yl)ethyl]-1H-pyrazole-3-carboxamide
CID 73945443
5-ethyl-4-methyl-N-[2-(3-methylpyrazol-1-yl)ethyl]-1H-pyrazole-3-carboxamide
CID 95857377
N-[3-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1-ethyl-3-isopropyl-1H-pyrazole-5-carboxamide
CID 70768787
N-(1-methylpyrazol-4-yl)-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 47284067
3-isopropyl-N,1-dimethyl-N-[2-(1H-pyrazol-4-yl)ethyl]-1H-pyrazole-5-carboxamide
CID 70719534
5-(2-methylpropyl)-N-[2-(4-methyltriazol-1-yl)ethyl]-1H-pyrazole-3-carboxamide
CID 91839647
4-chloro-1,3-dimethyl-N-[2-(1H-1,2,3-triazol-5-yl)ethyl]-1H-pyrazole-5-carboxamide
CID 119068429
4-chloro-1,3-dimethyl-N-[(2S)-2-(4-methylpyrazol-1-yl)propyl]pyrazole-5-carboxamide
CID 126451112
N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-iodo-1-methyl-1H-pyrazole-5-carboxamide
CID 4142375
4-chloro-N-[1-(1,3-dimethyl-1H-pyrazol-4-yl)ethyl]-1,3-dimethyl-1H-pyrazole-5-carboxamide
CID 4744970

Frequently Asked Questions

What is the IUPAC name of N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-chloro-1-methylpyrazole-5-carboxamide?
The IUPAC name of N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-chloro-1-methylpyrazole-5-carboxamide (CID 843652) is N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-chloro-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-chloro-1-methylpyrazole-5-carboxamide?
The canonical SMILES for N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-chloro-1-methylpyrazole-5-carboxamide is Cn1ncc(Cl)c1C(=O)NCc1cc(C(C)(C)C)n[nH]1.
What is the InChIKey of N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-chloro-1-methylpyrazole-5-carboxamide?
The InChIKey is BOXYKLDRRDLVPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN5O/c1-13(2,3)10-5-8(17-18-10)6-15-12(20)11-9(14)7-16-19(11)4/h5,7H,6H2,1-4H3,(H,15,20)(H,17,18).
What are the key properties of N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-chloro-1-methylpyrazole-5-carboxamide?
N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-chloro-1-methylpyrazole-5-carboxamide has a molecular weight of 295.77 g/mol, XLogP of 2.02, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-chloro-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 843652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).