N-[(3R,4S)-4-(cyclopropylmethoxy)oxan-3-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide

C22H29N3O3 — CID 91797198

IUPACN-[(3R,4S)-4-(cyclopropylmethoxy)oxan-3-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
SMILESCc1nn(-c2ccccc2)c(C)c1CC(=O)N[C@@H]1COCC[C@@H]1OCC1CC1
InChIInChI=1S/C22H29N3O3/c1-15-19(16(2)25(24-15)18-6-4-3-5-7-18)12-22(26)23-20-14-27-11-10-21(20)28-13-17-8-9-17/h3-7,17,20-21H,8-14H2,1-2H3,(H,23,26)/t20-,21+/m1/s1
InChIKeyZMEOFOJUONCHAG-RTWAWAEBSA-N
MW383.49 g/mol
LogP2.73
Rot. Bonds7

About N-[(3R,4S)-4-(cyclopropylmethoxy)oxan-3-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide

N-[(3R,4S)-4-(cyclopropylmethoxy)oxan-3-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide (PubChem CID 91797198) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is N-[(3R,4S)-4-(cyclopropylmethoxy)oxan-3-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide.

Molecular Properties

Compound NameN-[(3R,4S)-4-(cyclopropylmethoxy)oxan-3-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
PubChem CID91797198
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC NameN-[(3R,4S)-4-(cyclopropylmethoxy)oxan-3-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
SMILESCc1nn(-c2ccccc2)c(C)c1CC(=O)N[C@@H]1COCC[C@@H]1OCC1CC1
InChIInChI=1S/C22H29N3O3/c1-15-19(16(2)25(24-15)18-6-4-3-5-7-18)12-22(26)23-20-14-27-11-10-21(20)28-13-17-8-9-17/h3-7,17,20-21H,8-14H2,1-2H3,(H,23,26)/t20-,21+/m1/s1
InChIKeyZMEOFOJUONCHAG-RTWAWAEBSA-N
XLogP2.73
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-4-(cyclopropylmethoxy)oxan-3-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide?
The IUPAC name of N-[(3R,4S)-4-(cyclopropylmethoxy)oxan-3-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide (CID 91797198) is N-[(3R,4S)-4-(cyclopropylmethoxy)oxan-3-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide.
What is the SMILES notation for N-[(3R,4S)-4-(cyclopropylmethoxy)oxan-3-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide?
The canonical SMILES for N-[(3R,4S)-4-(cyclopropylmethoxy)oxan-3-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide is Cc1nn(-c2ccccc2)c(C)c1CC(=O)N[C@@H]1COCC[C@@H]1OCC1CC1.
What is the InChIKey of N-[(3R,4S)-4-(cyclopropylmethoxy)oxan-3-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide?
The InChIKey is ZMEOFOJUONCHAG-RTWAWAEBSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-15-19(16(2)25(24-15)18-6-4-3-5-7-18)12-22(26)23-20-14-27-11-10-21(20)28-13-17-8-9-17/h3-7,17,20-21H,8-14H2,1-2H3,(H,23,26)/t20-,21+/m1/s1.
What are the key properties of N-[(3R,4S)-4-(cyclopropylmethoxy)oxan-3-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide?
N-[(3R,4S)-4-(cyclopropylmethoxy)oxan-3-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide has a molecular weight of 383.49 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-4-(cyclopropylmethoxy)oxan-3-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide is sourced from PubChem (CID 91797198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).