1-[4-[1-[(3S)-3-(tetrazol-1-yl)pyrrolidine-1-carbonyl]azetidin-3-yl]phenyl]cyclopropane-1-carbonitrile

C19H21N7O — CID 175975040

IUPAC1-[4-[1-[(3S)-3-(tetrazol-1-yl)pyrrolidine-1-carbonyl]azetidin-3-yl]phenyl]cyclopropane-1-carbonitrile
SMILESN#CC1(c2ccc(C3CN(C(=O)N4CC[C@H](n5cnnn5)C4)C3)cc2)CC1
InChIInChI=1S/C19H21N7O/c20-12-19(6-7-19)16-3-1-14(2-4-16)15-9-25(10-15)18(27)24-8-5-17(11-24)26-13-21-22-23-26/h1-4,13,15,17H,5-11H2/t17-/m0/s1
InChIKeyHAGMBQPOXDYUST-KRWDZBQOSA-N
MW363.43 g/mol
LogP1.69
Rot. Bonds3

About 1-[4-[1-[(3S)-3-(tetrazol-1-yl)pyrrolidine-1-carbonyl]azetidin-3-yl]phenyl]cyclopropane-1-carbonitrile

1-[4-[1-[(3S)-3-(tetrazol-1-yl)pyrrolidine-1-carbonyl]azetidin-3-yl]phenyl]cyclopropane-1-carbonitrile (PubChem CID 175975040) has the molecular formula C19H21N7O and a molecular weight of 363.43 g/mol. Its IUPAC name is 1-[4-[1-[(3S)-3-(tetrazol-1-yl)pyrrolidine-1-carbonyl]azetidin-3-yl]phenyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[4-[1-[(3S)-3-(tetrazol-1-yl)pyrrolidine-1-carbonyl]azetidin-3-yl]phenyl]cyclopropane-1-carbonitrile
PubChem CID175975040
Molecular FormulaC19H21N7O
Molecular Weight363.43 g/mol
Exact Mass363.18
IUPAC Name1-[4-[1-[(3S)-3-(tetrazol-1-yl)pyrrolidine-1-carbonyl]azetidin-3-yl]phenyl]cyclopropane-1-carbonitrile
SMILESN#CC1(c2ccc(C3CN(C(=O)N4CC[C@H](n5cnnn5)C4)C3)cc2)CC1
InChIInChI=1S/C19H21N7O/c20-12-19(6-7-19)16-3-1-14(2-4-16)15-9-25(10-15)18(27)24-8-5-17(11-24)26-13-21-22-23-26/h1-4,13,15,17H,5-11H2/t17-/m0/s1
InChIKeyHAGMBQPOXDYUST-KRWDZBQOSA-N
XLogP1.69
TPSA90.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.43
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[(3S)-3-(tetrazol-1-yl)pyrrolidine-1-carbonyl]azetidin-3-yl]phenyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[4-[1-[(3S)-3-(tetrazol-1-yl)pyrrolidine-1-carbonyl]azetidin-3-yl]phenyl]cyclopropane-1-carbonitrile (CID 175975040) is 1-[4-[1-[(3S)-3-(tetrazol-1-yl)pyrrolidine-1-carbonyl]azetidin-3-yl]phenyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[4-[1-[(3S)-3-(tetrazol-1-yl)pyrrolidine-1-carbonyl]azetidin-3-yl]phenyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[4-[1-[(3S)-3-(tetrazol-1-yl)pyrrolidine-1-carbonyl]azetidin-3-yl]phenyl]cyclopropane-1-carbonitrile is N#CC1(c2ccc(C3CN(C(=O)N4CC[C@H](n5cnnn5)C4)C3)cc2)CC1.
What is the InChIKey of 1-[4-[1-[(3S)-3-(tetrazol-1-yl)pyrrolidine-1-carbonyl]azetidin-3-yl]phenyl]cyclopropane-1-carbonitrile?
The InChIKey is HAGMBQPOXDYUST-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H21N7O/c20-12-19(6-7-19)16-3-1-14(2-4-16)15-9-25(10-15)18(27)24-8-5-17(11-24)26-13-21-22-23-26/h1-4,13,15,17H,5-11H2/t17-/m0/s1.
What are the key properties of 1-[4-[1-[(3S)-3-(tetrazol-1-yl)pyrrolidine-1-carbonyl]azetidin-3-yl]phenyl]cyclopropane-1-carbonitrile?
1-[4-[1-[(3S)-3-(tetrazol-1-yl)pyrrolidine-1-carbonyl]azetidin-3-yl]phenyl]cyclopropane-1-carbonitrile has a molecular weight of 363.43 g/mol, XLogP of 1.69, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-[(3S)-3-(tetrazol-1-yl)pyrrolidine-1-carbonyl]azetidin-3-yl]phenyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 175975040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).